2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid

C34H27F3O5 — CID 59007630

IUPAC2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc2cc(-c3cc(COc4ccc(OCC(=O)O)c(C)c4)cc(-c4ccc(C(F)(F)F)cc4)c3)ccc2c1
InChIInChI=1S/C34H27F3O5/c1-21-13-31(11-12-32(21)42-20-33(38)39)41-19-22-14-27(23-5-8-29(9-6-23)34(35,36)37)17-28(15-22)25-3-4-26-18-30(40-2)10-7-24(26)16-25/h3-18H,19-20H2,1-2H3,(H,38,39)
InChIKeyKMAXRJKICPKFOR-UHFFFAOYSA-N
MW572.58 g/mol
LogP8.55
Rot. Bonds9

About 2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 59007630) has the molecular formula C34H27F3O5 and a molecular weight of 572.58 g/mol. Its IUPAC name is 2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID59007630
Molecular FormulaC34H27F3O5
Molecular Weight572.58 g/mol
Exact Mass572.18
IUPAC Name2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc2cc(-c3cc(COc4ccc(OCC(=O)O)c(C)c4)cc(-c4ccc(C(F)(F)F)cc4)c3)ccc2c1
InChIInChI=1S/C34H27F3O5/c1-21-13-31(11-12-32(21)42-20-33(38)39)41-19-22-14-27(23-5-8-29(9-6-23)34(35,36)37)17-28(15-22)25-3-4-26-18-30(40-2)10-7-24(26)16-25/h3-18H,19-20H2,1-2H3,(H,38,39)
InChIKeyKMAXRJKICPKFOR-UHFFFAOYSA-N
XLogP8.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid (CID 59007630) is 2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid is COc1ccc2cc(-c3cc(COc4ccc(OCC(=O)O)c(C)c4)cc(-c4ccc(C(F)(F)F)cc4)c3)ccc2c1.
What is the InChIKey of 2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is KMAXRJKICPKFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3O5/c1-21-13-31(11-12-32(21)42-20-33(38)39)41-19-22-14-27(23-5-8-29(9-6-23)34(35,36)37)17-28(15-22)25-3-4-26-18-30(40-2)10-7-24(26)16-25/h3-18H,19-20H2,1-2H3,(H,38,39).
What are the key properties of 2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 572.58 g/mol, XLogP of 8.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(6-methoxynaphthalen-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 59007630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).